Neutrons and Simulations

Join us for a day of exploring the fascinating world of neutrons and simulations.

About this Event

Join us for an in person one-day workshop dedicated to the powerful synergy between neutron techniques and computational simulations in the field of catalysis. This event is designed for both newcomers and experienced researchers interested in how neutron scattering methods—such as inelastic and quasielastic neutron scattering, neutron diffraction, and spectroscopy—can be complemented and enhanced by computational approaches like Density Functional Theory (DFT), QM/MM, and molecular dynamics. It is aimed at all experience levels

Through a series of talks, discussions, and networking opportunities, we will explore:

• How neutron techniques provide unique insights into catalytic structure, dynamics, and mechanisms.
• The role of simulations in interpreting neutron data and predicting catalytic behaviour.
• Case studies demonstrating the integration of experimental and computational methods.
• Opportunities for collaboration and access to facilities and resources.

Speakers include:

Dr. Maciej Bartkowiak, ISIS Neutron and Muon Source

Prof. Richard Catlow, Cardiff/UCL

Dr. Arunabhiram Chutia, Lincoln

Dr. Marta Falkowska, University of Manchester

Dr. Adam Jackson, STFC Scientific Computing

Dr. Alexander O'Malley, Bath

Dr. Sarah Rogers, ISIS Neutron and Muon Source

Dr. Ian Silverwood, ISIS Neutron and Muon Source

Mr. Lewis Waller, Southampton

Whether you're looking to expand your toolkit or deepen your understanding of these complementary approaches, this workshop offers a valuable platform to connect, learn, and innovate.

Agenda


🕑: 10:30 AM - 10:40 AM
Welcome and Introduction
Host: Dr. Sarah Rogers, ISIS Neutron and Muon Source

🕑: 10:40 AM - 10:55 AM
Synergy between neutrons and modelling
Host: Prof. Richard Catlow, Cardiff/UCL

🕑: 10:55 AM - 11:20 AM
Neutron fundamentals
Host: Dr. Ian Silverwood, ISIS Neutron and Muon Source

🕑: 11:20 AM - 11:45 AM
Hybrid QM/MM simulations for catalysis
Host: Prof. Tom Keal, STFC Scientific Computing - virtually

🕑: 11:45 AM - 12:10 PM
Total Neutron Scattering of Confined Fluids: Structure Beyond the Data
Host: Dr. Marta Falkowska, University of Manchester

🕑: 12:10 PM - 01:10 PM
LUNCH

🕑: 01:15 PM - 01:40 PM
Simulated experiments from phonon calculations: software tools
Host: Dr. Adam Jackson, STFC Scientific Computing

🕑: 01:40 PM - 02:05 PM
Probing the interactions of C6H6+2n molecules on the Ni(111) surface using vdW
Host: Dr. Arunabhiram Chutia, Lincoln

🕑: 02:05 PM - 02:30 PM
Molecular dynamics analysis for neutron users: recent changes in MDANSE
Host: Dr. Maciej Bartkowiak, ISIS Neutron and Muon Source

🕑: 02:30 PM - 02:55 PM
COFFEE BREAK

🕑: 03:00 PM - 03:25 PM
Effectively combining quasielastic neutron scattering and molecular dynamics s
Host: Dr. Alexander O'Malley, Bath

🕑: 03:25 PM - 03:45 PM
Multiphysics Modelling of Electrochemical Reactors: Bridging Experiment and Si
Host: Mr. Lewis Waller, Southampton

🕑: 03:45 PM - 03:55 PM
Close and next steps
Host: Dr. Ian Silverwood, ISIS Neutron and Muon Source

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